1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one

C14H14ClNO3 — CID 170650876

IUPAC1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one
SMILESCCC(=O)CC1C(=O)c2ccc(Cl)cc2N1C(C)=O
InChIInChI=1S/C14H14ClNO3/c1-3-10(18)7-13-14(19)11-5-4-9(15)6-12(11)16(13)8(2)17/h4-6,13H,3,7H2,1-2H3
InChIKeySKABNLWPQJIESI-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.63
Rot. Bonds3

About 1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one

1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one (PubChem CID 170650876) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one.

Molecular Properties

Compound Name1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one
PubChem CID170650876
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one
SMILESCCC(=O)CC1C(=O)c2ccc(Cl)cc2N1C(C)=O
InChIInChI=1S/C14H14ClNO3/c1-3-10(18)7-13-14(19)11-5-4-9(15)6-12(11)16(13)8(2)17/h4-6,13H,3,7H2,1-2H3
InChIKeySKABNLWPQJIESI-UHFFFAOYSA-N
XLogP2.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one
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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one?
The IUPAC name of 1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one (CID 170650876) is 1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one.
What is the SMILES notation for 1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one?
The canonical SMILES for 1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one is CCC(=O)CC1C(=O)c2ccc(Cl)cc2N1C(C)=O.
What is the InChIKey of 1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one?
The InChIKey is SKABNLWPQJIESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-3-10(18)7-13-14(19)11-5-4-9(15)6-12(11)16(13)8(2)17/h4-6,13H,3,7H2,1-2H3.
What are the key properties of 1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one?
1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one has a molecular weight of 279.72 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6-chloro-2-(2-oxobutyl)-2H-indol-3-one is sourced from PubChem (CID 170650876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).